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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2022-09-09 21:07:40 UTC
Update Date2022-09-22 18:35:15 UTC
HMDB IDHMDB0341428
Secondary Accession NumbersNone
Metabolite Identification
Common NamePiperlonguminine sulfate
DescriptionBased on a literature review very few articles have been published on Piperlonguminine sulfate.
Structure
Thumb
Synonyms
ValueSource
Piperlonguminine sulfuric acidGenerator
Piperlonguminine sulphateGenerator
Piperlonguminine sulphuric acidGenerator
Chemical FormulaC16H21NO7S
Average Molecular Weight371.4
Monoisotopic Molecular Weight371.103873194
IUPAC Name({[(2E,4E)-5-(2H-1,3-benzodioxol-5-yl)-1-hydroxypenta-2,4-dien-1-yl](2-methylpropyl)amino}oxy)sulfonic acid
Traditional Name{[(2E,4E)-5-(2H-1,3-benzodioxol-5-yl)-1-hydroxypenta-2,4-dien-1-yl](2-methylpropyl)amino}oxysulfonic acid
CAS Registry NumberNot Available
SMILES
CC(C)CN(OS(O)(=O)=O)C(O)\C=C\C=C\C1=CC=C2OCOC2=C1
InChI Identifier
InChI=1S/C16H21NO7S/c1-12(2)10-17(24-25(19,20)21)16(18)6-4-3-5-13-7-8-14-15(9-13)23-11-22-14/h3-9,12,16,18H,10-11H2,1-2H3,(H,19,20,21)/b5-3+,6-4+
InChI KeyLTRWRTQDPLLHBZ-GGWOSOGESA-N
Chemical Taxonomy
ClassificationNot classified
Ontology
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP0.99ChemAxon
pKa (Strongest Acidic)-1.5ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area105.53 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity92.24 m³·mol⁻¹ChemAxon
Polarizability37.55 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Kovats Retention Indices

Not Available
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedAdult (>18 years old)BothAsthma details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothAsthma details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Meister I, Zhang P, Sinha A, Skold CM, Wheelock AM, Izumi T, Chaleckis R, Wheelock CE: High-Precision Automated Workflow for Urinary Untargeted Metabolomic Epidemiology. Anal Chem. 2021 Mar 30;93(12):5248-5258. doi: 10.1021/acs.analchem.1c00203. Epub 2021 Mar 19. [PubMed:33739820 ]